A wide-ranging kinetic modeling study of methyl butanoate combustion

S. Gail, M. J. Thomson*, S. M. Sarathy, S. A. Syed, P. Dagaut, P. Diévart, A. J. Marchese, F. L. Dryer

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

238 Scopus citations


A detailed chemical kinetic model has been used to study methyl butanoate (a model compound for biodiesel fuels) oxidation over a wide range of conditions. New experimental results obtained in a jet stirred reactor (JSR) at 0.101 MPa, Φ = 1.13 and 800 < T(K) < 1350 were obtained and used to test and modify an earlier model. In addition, new experimental data generated in an opposed-flow diffusion flame at 0.101 MPa and in the Princeton variable pressure flow reactor (VPFR) at 1.266 MPa, 0.35 < φ < 1.5 and 500 < T (K) < 900 are presented and compared against the revised model. The numerical model consists of 295 chemical species and 1498 chemical reactions and gives a good description of the data. Experimentally, the oxidation of methyl butanoate shows very little low temperature and negative temperature coefficient behaviour, with hot ignition occurring at about 800 K. Modeling results show similar diminished low temperature oxidation character, but reasonably reproduce hot ignition behaviour found in the VPFR. At higher temperature conditions, the model well describes the intermediate species found in the jet stirred reactor and in opposed flow diffusion flame experiments.

Original languageEnglish (US)
Pages (from-to)305-311
Number of pages7
JournalProceedings of the Combustion Institute
Volume31 I
Issue number1
StatePublished - 2007
Externally publishedYes
Event31st International Symposium on Combustion - Heidelberg, Germany
Duration: Aug 5 2006Aug 11 2006


  • Biodiesel
  • Chemical kinetics
  • Methyl butanoate
  • Modeling
  • Oxidation

ASJC Scopus subject areas

  • General Chemical Engineering
  • Mechanical Engineering
  • Physical and Theoretical Chemistry


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